(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide

C94H99F2N19O6S4 — CID 161438878

About (6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide

(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide (PubChem CID 161438878) has the molecular formula C94H99F2N19O6S4 and a molecular weight of 1757.22 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide.

Molecular Properties

• Compound Name: (6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide
• PubChem CID: 161438878
• Molecular Formula: C94H99F2N19O6S4
• Molecular Weight: 1757.22 g/mol
• Exact Mass: 1755.69
• IUPAC Name: (6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide
• SMILES: CCN(C(C)c1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1)S(C)(=O)=O.CN1C(=O)C[C@@](C)(c2ccc3[nH]nc(-c4cccs4)c3c2)N=C1N.CN1C(=O)[C@@H](C2CCN(c3ccccc3F)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(c3ccccc3F)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/2C28H28FN5OS.C21H26N4O3S.C17H17N5OS/c2*1-28(24-15-21(17-36-24)20-7-5-6-18(14-20)16-30)25(26(35)33(2)27(31)32-28)19-10-12-34(13-11-19)23-9-4-3-8-22(23)29;1-5-25(29(4,27)28)15(2)16-10-9-13-18(14-16)21(17-11-7-6-8-12-17)19(26)24(3)20(22)23-21;1-17(9-14(23)22(2)16(18)19-17)10-5-6-12-11(8-10)15(21-20-12)13-4-3-7-24-13/h2*3-9,14-15,17,19,25H,10-13H2,1-2H3,(H2,31,32);6-15H,5H2,1-4H3,(H2,22,23);3-8H,9H2,1-2H3,(H2,18,19)(H,20,21)/t25-,28+;25-,28-;;17-/m01.0/s1
• InChIKey: VYZVNCFBPLTHFI-XQRUMHIHSA-N
• XLogP: 14.66
• TPSA: 354.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.22
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide?

The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide (CID 161438878) is (6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide.

What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide?

The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide is CCN(C(C)c1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1)S(C)(=O)=O.CN1C(=O)C[C@@](C)(c2ccc3[nH]nc(-c4cccs4)c3c2)N=C1N.CN1C(=O)[C@@H](C2CCN(c3ccccc3F)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(c3ccccc3F)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.

What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide?

The InChIKey is VYZVNCFBPLTHFI-XQRUMHIHSA-N. The full InChI is InChI=1S/2C28H28FN5OS.C21H26N4O3S.C17H17N5OS/c2*1-28(24-15-21(17-36-24)20-7-5-6-18(14-20)16-30)25(26(35)33(2)27(31)32-28)19-10-12-34(13-11-19)23-9-4-3-8-22(23)29;1-5-25(29(4,27)28)15(2)16-10-9-13-18(14-16)21(17-11-7-6-8-12-17)19(26)24(3)20(22)23-21;1-17(9-14(23)22(2)16(18)19-17)10-5-6-12-11(8-10)15(21-20-12)13-4-3-7-24-13/h2*3-9,14-15,17,19,25H,10-13H2,1-2H3,(H2,31,32);6-15H,5H2,1-4H3,(H2,22,23);3-8H,9H2,1-2H3,(H2,18,19)(H,20,21)/t25-,28+;25-,28-;;17-/m01.0/s1.

What are the key properties of (6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide?

(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide has a molecular weight of 1757.22 g/mol, XLogP of 14.66, 16 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-yl-1H-indazol-5-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;N-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 161438878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).